{2-[3-(morpholin-4-ylmethyl)phenyl]pyridin-4-yl}methanol

• ChemBase编号: 827337
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c2cc(CN3CCOCC3)ccc2)nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H20N2O2/c20-13-15-4-5-18-17(11-15)16-3-1-2-14(10-16)12-19-6-8-21-9-7-19/h1-5,10-11,20H,6-9,12-13H2
• InChIKey: RHCUHANBCGHEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(morpholin-4-ylmethyl)phenyl]pyridin-4-yl}methanol
• IUPAC传统名: {2-[3-(morpholin-4-ylmethyl)phenyl]pyridin-4-yl}methanol
• 别名: {2-[3-(morpholin-4-ylmethyl)phenyl]pyridin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.784614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2275486
• LogD (pH = 7.4): 1.6013426
• Log P: 1.7441956
• 摩尔折射率: 83.0984 cm^3
• 极化性: 33.558567 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -0.61
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4